data_global
_chemical_name_mineral 'Scapolite'
loop_
_publ_author_name
'Sokolova E'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 46 
_journal_year 2008
_journal_page_first 1527
_journal_page_last 1554
_publ_section_title
;
 The crystal chemistry of the scapolite-group minerals. I. crystal structure and
 long-range order
 Note: S8
;
_database_code_amcsd 0006221
_chemical_compound_source 'Madagascar'
_chemical_formula_sum '(Na2.56 Ca1.16 K.28) (Al3.8 Si8.2) O46.52 Cl.73 C.72 S.09'
_cell_length_a 12.0753
_cell_length_b 12.0753
_cell_length_c 7.5864
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1106.195
_exptl_crystal_density_diffrn      3.695
_symmetry_space_group_name_H-M 'P 42/n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,1/2-x,1/2-z'
  '-y,1/2+x,1/2+z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '1/2-y,x,1/2-z'
  '1/2+y,-x,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na   0.11510   0.03730   0.73735   0.64000   0.03110
Ca   0.11510   0.03730   0.73735   0.29000   0.03110
K   0.11510   0.03730   0.73735   0.07000   0.03110
Al1   0.58894   0.65975   0.74730   0.01000   0.00850
Si1   0.58894   0.65975   0.74730   0.99000   0.00850
Si2   0.91015   0.16606   0.54828   0.16000   0.00930
Al2   0.91015   0.16606   0.54828   0.84000   0.00930
Si3   0.66330   0.08574   0.46107   0.90000   0.00910
Al3   0.66330   0.08574   0.46107   0.10000   0.00910
O1   0.70800   0.60160   0.75230   1.00000   0.01470
O2   0.94330   0.12800   0.76100   1.00000   0.01570
O3   0.60000   0.19150   0.54220   1.00000   0.01840
O4   0.79630   0.09720   0.46850   1.00000   0.01840
O5   0.61900   0.97950   0.92180   1.00000   0.01820
O6   0.52160   0.62180   0.92240   1.00000   0.01700
Cl   0.25000   0.25000   0.75000   0.73000   0.05470
C   0.28300   0.26500   0.75000   0.18000  -0.14000
O12   0.28300   0.26500   0.75000   0.18000  -0.14000
O13   0.28300   0.26500   0.75000   0.18000  -0.14000
O14   0.28300   0.26500   0.75000   0.18000  -0.14000
S   0.25000   0.25000   0.75000   0.09000   0.05470
O15   0.25000   0.25000   0.75000   0.09000   0.05470
O16   0.25000   0.25000   0.75000   0.09000   0.05470
O17   0.25000   0.25000   0.75000   0.09000   0.05470
O18   0.25000   0.25000   0.75000   0.09000   0.05470
O7   0.39300   0.25800   0.73000   1.00000   0.50000
O8   0.23300   0.36400   0.76000   1.00000  -0.02000
O9   0.22000   0.17200   0.75000   1.00000  -0.09000
O10   0.35700   0.27100   0.82200   1.00000   0.02800
O11   0.35200   0.27000   0.65700   1.00000   0.02600